1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[3-ethyl-4-(5-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]indazole-3-carboxamide

C31H37N7O3 — CID 155568078

IUPAC1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[3-ethyl-4-(5-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]indazole-3-carboxamide
SMILESCCc1cc(NC(=O)c2nn(C3CCN(C(=O)NC(C)(C)C)CC3)c3ccccc23)ccc1-c1cc(C)c(=O)[nH]n1
InChIInChI=1S/C31H37N7O3/c1-6-20-18-21(11-12-23(20)25-17-19(2)28(39)35-34-25)32-29(40)27-24-9-7-8-10-26(24)38(36-27)22-13-15-37(16-14-22)30(41)33-31(3,4)5/h7-12,17-18,22H,6,13-16H2,1-5H3,(H,32,40)(H,33,41)(H,35,39)
InChIKeyKEFDCICXACECDH-UHFFFAOYSA-N
MW555.68 g/mol
LogP5.05
Rot. Bonds5

About 1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[3-ethyl-4-(5-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]indazole-3-carboxamide

1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[3-ethyl-4-(5-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]indazole-3-carboxamide (PubChem CID 155568078) has the molecular formula C31H37N7O3 and a molecular weight of 555.68 g/mol. Its IUPAC name is 1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[3-ethyl-4-(5-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[3-ethyl-4-(5-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]indazole-3-carboxamide
PubChem CID155568078
Molecular FormulaC31H37N7O3
Molecular Weight555.68 g/mol
Exact Mass555.30
IUPAC Name1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[3-ethyl-4-(5-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]indazole-3-carboxamide
SMILESCCc1cc(NC(=O)c2nn(C3CCN(C(=O)NC(C)(C)C)CC3)c3ccccc23)ccc1-c1cc(C)c(=O)[nH]n1
InChIInChI=1S/C31H37N7O3/c1-6-20-18-21(11-12-23(20)25-17-19(2)28(39)35-34-25)32-29(40)27-24-9-7-8-10-26(24)38(36-27)22-13-15-37(16-14-22)30(41)33-31(3,4)5/h7-12,17-18,22H,6,13-16H2,1-5H3,(H,32,40)(H,33,41)(H,35,39)
InChIKeyKEFDCICXACECDH-UHFFFAOYSA-N
XLogP5.05
TPSA125.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.68
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[3-ethyl-4-(5-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]indazole-3-carboxamide?
The IUPAC name of 1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[3-ethyl-4-(5-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]indazole-3-carboxamide (CID 155568078) is 1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[3-ethyl-4-(5-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[3-ethyl-4-(5-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]indazole-3-carboxamide?
The canonical SMILES for 1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[3-ethyl-4-(5-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]indazole-3-carboxamide is CCc1cc(NC(=O)c2nn(C3CCN(C(=O)NC(C)(C)C)CC3)c3ccccc23)ccc1-c1cc(C)c(=O)[nH]n1.
What is the InChIKey of 1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[3-ethyl-4-(5-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]indazole-3-carboxamide?
The InChIKey is KEFDCICXACECDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O3/c1-6-20-18-21(11-12-23(20)25-17-19(2)28(39)35-34-25)32-29(40)27-24-9-7-8-10-26(24)38(36-27)22-13-15-37(16-14-22)30(41)33-31(3,4)5/h7-12,17-18,22H,6,13-16H2,1-5H3,(H,32,40)(H,33,41)(H,35,39).
What are the key properties of 1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[3-ethyl-4-(5-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]indazole-3-carboxamide?
1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[3-ethyl-4-(5-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]indazole-3-carboxamide has a molecular weight of 555.68 g/mol, XLogP of 5.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[3-ethyl-4-(5-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]indazole-3-carboxamide is sourced from PubChem (CID 155568078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).